[Pw_forum] Hybridization

[Pang Rui]

Dear Juan

Thank you very much. It is so kind of you. But I still have somthing
confusing, could you reveal more? 
I think the GF you refered is in atomic basis. It is straight forward to
construct diagonalized elements using eignvalues and PDOS, but what about
the non-diagonalized one? How could they be constructed using the output of
projwfc.x? As far as I know, the imaginary part is missing for the
projection coefficient. 

Best wishes.

Pang Rui 
On Thu, 18 Sep 2014 12:14:52 +0200, Juanjo Meléndez <melendez at unex.es>
wrote:
> Dear Pang
> 
> Have a look to these:
> 
> Bernholc and Pantelides, Phys. Rev. B. 18 [4] 1780 (1978)
> Koster and Slater, Phys. Rev. 95 [5] 1167 (1954)
> 
> You can evaluate the Green function from the DOS and the output of 
> projwfc.x. I hope this helps...
> 
> Good luck. And, by the way, please add your affiliation to your emails
to 
> the forum.
> 
> Juanjo
> 
> Juan J. Meléndez
> Associate Professor
> Department of Physics, University of Extremadura (UEx)
> Institute for Advanced Scientific Computing of Extremadura (IASCEx)
Dear Juan
It is so kind of you. Thank you very much.

> Avda. de Elvas, s/n 06006 Badajoz (Spain)
> Phone: +34 924 289 655
> Email: melendez at unex.es
> Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
> 
> 
> -----Mensaje original----- 
> From: Pang Rui
> Sent: Thursday, September 18, 2014 4:10 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Hybridization
> 
> Dear Juan
> 
> I am quite interested in how you evaluate Green function by using a
> projection calculation(no matter what kind of GF), is there any
reference
> related?
> 
> Best wishes
> 
> 
> 
> 
> On Wed, 17 Sep 2014 21:19:23 +0200 (CEST), Juan Jose Melendez Martinez
> <melendez at unex.es> wrote:
>> Dear Tommaso
>>
>> I am not sure to understand what you ask. If you have a look to the
> output
>> file projwfc.x, you find first a numbered list of the atomic states
used
>> for projection; these are read from the pseudopotential files, so you
> will
>> not find any contribution from a level not considered when the PP is
> build.
>>
>>
>> Then you have, for each K-point within the Brillouin zone, the
different
>> electronic energies followed by their corresponding wave-functions,
> which
>> appear as linear combination of the previously listed states. I guess
> that
>> this is the kind of hybridization you are asking for, isn't it? This
>> information is used by the code to calculate the PDOS which you may
plot
>> and see where is there any overlapping, etc. You may also handle the
> data
>> if you wish to do additional calculations (for instance, I used them to
>> evaluate the Green function).
>>
>> Hope this helps. If it does, you owe a coffee to me if I ever visit
>> Venice...
>>
>> Good luck
>>
>> Juan J. Meléndez
>> Associate Professor
>> Department of Physics, University of Extremadura (UEx)
>> Institute for Advanced Scientific Computing of Extremadura (IASCEx)
>> Avda. de Elvas, s/n 06006 Badajoz (Spain)
>> Phone: +34 924 289 655
>> Email: melendez at unex.es
>> Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
>>
>>
>> ----- Mensaje original -----
>>
>> De: "Tommy" <neutrinofrancese at gmail.com>
>> Para: "pw forum" <pw_forum at pwscf.org>
>> Enviados: Miércoles, 17 de Septiembre 2014 19:22:32
>> Asunto: [Pw_forum] Hybridization
>>
>> Dear all QE users,
>> can someone explain to me how i can establish or understand, after
>> projwfc.x run, which kind of hybridization level PDOS files contains. I
>> followed the instructions, and the program has listed the number of
> valence
>> levels, e.g. 5s 5p ecc as i can see in the pseudopotential used, every
> with
>> a different PDOS contribution.
>> Is it sufficient to define the hybridization type?
>>
>> I'm sorry to bother you with such trivial questions, but I'd like to
>> better understand this issue.
>> Thanks in advance,
>> Best,
>> Tommaso Francese
>> Università Cà Foscari di Venezia
>>
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>> Pw_forum at pwscf.org
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-- 
PostDoc
Department of Physics, South University of Science and Technology of China
Shenzhen, Guangdong, PRC, 518500